N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

C29H29N3O4S — CID 83274255

IUPACN-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)C1=O
InChIInChI=1S/C29H29N3O4S/c1-19-8-12-21(13-9-19)27(33)31-23-6-4-7-24(18-23)37-26-25(30-22-14-10-20(2)11-15-22)28(34)32(29(26)35)16-5-17-36-3/h4,6-15,18,30H,5,16-17H2,1-3H3,(H,31,33)
InChIKeyLSYJCOWFQPNJBS-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.38
Rot. Bonds10

About N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 83274255) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID83274255
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC NameN-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)C1=O
InChIInChI=1S/C29H29N3O4S/c1-19-8-12-21(13-9-19)27(33)31-23-6-4-7-24(18-23)37-26-25(30-22-14-10-20(2)11-15-22)28(34)32(29(26)35)16-5-17-36-3/h4,6-15,18,30H,5,16-17H2,1-3H3,(H,31,33)
InChIKeyLSYJCOWFQPNJBS-UHFFFAOYSA-N
XLogP5.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277714
N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83277407
N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83274363
2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276896
N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide
CID 83277277
2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277810
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277708
3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276063
4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide
CID 83274319
N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 83277694
N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167
N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 83274315

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (CID 83274255) is N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is COCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)C1=O.
What is the InChIKey of N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is LSYJCOWFQPNJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-19-8-12-21(13-9-19)27(33)31-23-6-4-7-24(18-23)37-26-25(30-22-14-10-20(2)11-15-22)28(34)32(29(26)35)16-5-17-36-3/h4,6-15,18,30H,5,16-17H2,1-3H3,(H,31,33).
What are the key properties of N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 515.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 83274255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).